7-Methoxy-6-((1E)-3-oxo-1-buten-1-yl)-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    35897-95-1

    Molecular formula
    C14H12O4

    SMILES
    CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 71.33%
    Vanilla 54.71%
    Caramellic 49.68%
    Spicy 47.62%
    Powdery 46.76%
    Balsamic 45.05%
    Fruity 44.08%
    Floral 43.6%
    Woody 42.81%
    Creamy 42.33%

     

    Flavor
    Sweet 46.72%
    Bitter 36.16%
    Powdery 29.09%
    Woody 27.01%
    Vanilla 26.28%
    Balsam 24.47%
    Creamy 22.69%
    Spice 22.66%
    Heliotropin 21.35%
    Caramel 21.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.9 (neutral)

    Molecular weight
    244.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    451°C

    Melting point expt.

    • 225 °C

    Flash point

    • 184.7 ˚C est.

  • Synonyms

    • SUBERENONE
    • 35897-95-1
    • XNF6K5GV6B
    • DTXSID501188696
    • 7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
    • 7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one
    • 7-Methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-2H-1-benzopyran-2-one
    • 7-methoxy-6-((E)-3-oxobut-1-enyl)chromen-2-one
    • 7-methoxy-6-((1E)-3-oxobut-1-en-1-yl)-2H-chromen-2-one
    • 7-Methoxy-6-((1E)-3-oxo-1-buten-1-yl)-2H-1-benzopyran-2-one
    • RefChem:1074472
    • DTXCID501619978
    • Subernon
    • SCHEMBL30350390
    • CHEBI:174256
    • 7-Methoxy-6-[(E)-3-oxo-1-butenyl]-2H-1-benzopyran-2-one
    • 7-Methoxy-6-(3-oxo-1-butenyl)coumarin
    • 6-(trans-1-Buten-3-onyl)-7-methoxycoumarin
    • 7-Methoxy-6-(3-oxidanylidenebut-1-enyl)chromen-2-one
    • 7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9CI
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-oxo-1-butenyl)-, (E)-
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-[(1E)-3-oxo-1-buten-1-yl]-
    • 7-Methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-1-benzopyran-2-one
    • 35897-95-1

  • Applications

    Chemical name: 7-Methoxy-6-((1E)-3-oxo-1-buten-1-yl)-2H-1-benzopyran-2-one; CAS number: 35897-95-1. This coumarin-derived compound is primarily considered for fragrance-related applications, functioning as an odorant and fragrance intermediate in perfumery and cosmetics. It may also serve as a synthetic intermediate in pharmaceutical and agrochemical research, leveraging its coumarin core and enone functionality. Additionally, it could be explored for flavor/aroma applications and used as a specialty chemical precursor in coatings and inks formulations, subject to regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.52
    methanol 5.97
    isopropanol 2.75
    water 0.02
    ethyl acetate 13.46
    n-propanol 3.21
    acetone 30.88
    n-butanol 2.75
    acetonitrile 21.0
    DMF 111.28
    toluene 3.44
    isobutanol 3.04
    1,4-dioxane 46.18
    methyl acetate 29.43
    THF 98.14
    2-butanone 25.8
    n-pentanol 2.86
    sec-butanol 3.07
    n-hexane 0.05
    ethylene glycol 4.24
    NMP 94.54
    cyclohexane 0.08
    DMSO 180.37
    n-butyl acetate 11.15
    n-octanol 1.39
    chloroform 21.27
    n-propyl acetate 14.26
    acetic acid 23.26
    dichloromethane 38.85
    cyclohexanone 30.66
    propylene glycol 3.45
    isopropyl acetate 9.26
    DMAc 183.99
    2-ethoxyethanol 23.22
    isopentanol 4.23
    n-heptane 0.06
    ethyl formate 10.29
    1,2-dichloroethane 28.12
    n-hexanol 2.17
    2-methoxyethanol 37.52
    isobutyl acetate 8.95
    tetrachloromethane 0.79
    n-pentyl acetate 5.21
    transcutol 128.62
    n-heptanol 1.75
    ethylbenzene 3.41
    MIBK 10.0
    2-propoxyethanol 21.93
    tert-butanol 6.5
    MTBE 6.91
    2-butoxyethanol 10.74
    propionic acid 11.01
    o-xylene 3.57
    formic acid 12.3
    diethyl ether 5.33
    m-xylene 2.52
    p-xylene 5.68
    chlorobenzene 8.95
    dimethyl carbonate 19.64
    n-octane 0.04
    formamide 32.41
    cyclopentanone 57.65
    2-pentanone 11.87
    anisole 22.01
    cyclopentyl methyl ether 14.33
    gamma-butyrolactone 71.5
    1-methoxy-2-propanol 20.48
    pyridine 37.21
    3-pentanone 12.84
    furfural 71.46
    n-dodecane 0.09
    diethylene glycol 26.5
    diisopropyl ether 1.58
    tert-amyl alcohol 6.06
    acetylacetone 33.27
    n-hexadecane 0.11
    acetophenone 24.91
    methyl propionate 17.53
    isopentyl acetate 12.95
    trichloroethylene 64.54
    n-nonanol 1.7
    cyclohexanol 4.32
    benzyl alcohol 15.1
    2-ethylhexanol 3.0
    isooctanol 2.0
    dipropyl ether 5.19
    1,2-dichlorobenzene 10.74
    ethyl lactate 10.95
    propylene carbonate 24.66
    n-methylformamide 28.67
    2-pentanol 1.64
    n-pentane 0.02
    1-propoxy-2-propanol 13.72
    1-methoxy-2-propyl acetate 23.36
    2-(2-methoxypropoxy) propanol 27.69
    mesitylene 1.6
    ε-caprolactone 28.0
    p-cymene 3.0
    epichlorohydrin 98.66
    1,1,1-trichloroethane 9.86
    2-aminoethanol 5.39
    morpholine-4-carbaldehyde 102.81
    sulfolane 99.69
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 32.02
    n-hexyl acetate 7.33
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 26.71
    sec-butyl acetate 9.82
    tert-butyl acetate 13.97
    decalin 0.34
    glycerin 12.46
    diglyme 75.06
    acrylic acid 15.8
    isopropyl myristate 4.17
    n-butyric acid 9.18
    acetyl acetate 13.68
    di(2-ethylhexyl) phthalate 7.76
    ethyl propionate 14.4
    nitromethane 85.91
    1,2-diethoxyethane 22.61
    benzonitrile 16.58
    trioctyl phosphate 3.62
    1-bromopropane 4.86
    gamma-valerolactone 84.14
    n-decanol 1.43
    triethyl phosphate 12.36
    4-methyl-2-pentanol 2.06
    propionitrile 11.08
    vinylene carbonate 24.98
    1,1,2-trichlorotrifluoroethane 53.36
    DMS 22.2
    cumene 3.0
    2-octanol 1.06
    2-hexanone 14.03
    octyl acetate 4.83
    limonene 3.21
    1,2-dimethoxyethane 65.4
    ethyl orthosilicate 10.57
    tributyl phosphate 6.08
    diacetone alcohol 20.85
    N,N-dimethylaniline 15.16
    acrylonitrile 21.68
    aniline 11.39
    1,3-propanediol 8.67
    bromobenzene 7.46
    dibromomethane 12.28
    1,1,2,2-tetrachloroethane 38.2
    2-methyl-cyclohexyl acetate 14.05
    tetrabutyl urea 9.34
    diisobutyl methanol 2.71
    2-phenylethanol 12.16
    styrene 4.49
    dioctyl adipate 10.62
    dimethyl sulfate 48.45
    ethyl butyrate 12.41
    methyl lactate 14.91
    butyl lactate 7.42
    diethyl carbonate 12.2
    propanediol butyl ether 9.41
    triethyl orthoformate 12.6
    p-tert-butyltoluene 2.57
    methyl 4-tert-butylbenzoate 17.9
    morpholine 51.37
    tert-butylamine 2.38
    n-dodecanol 1.23
    dimethoxymethane 47.25
    ethylene carbonate 18.18
    cyrene 29.15
    2-ethoxyethyl acetate 16.11
    2-ethylhexyl acetate 10.25
    1,2,4-trichlorobenzene 16.4
    4-methylpyridine 31.42
    dibutyl ether 3.93
    2,6-dimethyl-4-heptanol 2.71
    DEF 26.45
    dimethyl isosorbide 52.79
    tetrachloroethylene 17.21
    eugenol 19.33
    triacetin 20.23
    span 80 12.58
    1,4-butanediol 3.6
    1,1-dichloroethane 10.78
    2-methyl-1-pentanol 4.86
    methyl formate 26.89
    2-methyl-1-butanol 3.89
    n-decane 0.13
    butyronitrile 7.69
    3,7-dimethyl-1-octanol 2.76
    1-chlorooctane 0.94
    1-chlorotetradecane 0.55
    n-nonane 0.09
    undecane 0.11
    tert-butylcyclohexane 0.3
    cyclooctane 0.03
    cyclopentanol 6.1
    tetrahydropyran 15.93
    tert-amyl methyl ether 6.82
    2,5,8-trioxanonane 55.57
    1-hexene 0.61
    2-isopropoxyethanol 14.89
    2,2,2-trifluoroethanol 11.38
    methyl butyrate 18.46

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction